Information card for entry 4068627

Structure parameters

• Chemical name: (Z)-2-((2E,4E)-5-(2,3,4,5,1',2',3',4'-octamethylferrocen-1-yl)penta-2,4-dienylidene)-3-dicyanomethylidene-2,3-dihydrobenzothiophene-1,1-dioxide
• Formula: C34 H34 Fe N2 O2 S
• Calculated formula: C34 H34 Fe N2 O2 S
• SMILES: [Fe]12345678([c]9(/C=C/C=C/C=C%10\S(=O)(=O)c%11c(\C%10=C(C#N)/C#N)cccc%11)[c]1([c]2([c]3([c]49C)C)C)C)[c]1([c]5([c]6([cH]7[c]81C)C)C)C
• Title of publication: Dipolar Second-Order Nonlinear Optical Chromophores Containing Ferrocene, Octamethylferrocene, and Ruthenocene Donors and Strong π-Acceptors: Crystal Structures and Comparison of π-Donor Strengths.
• Authors of publication: Kinnibrugh, Tiffany L.; Salman, Seyhan; Getmanenko, Yulia A.; Coropceanu, Veaceslav; Porter, 3rd, William W; Timofeeva, Tatiana V.; Matzger, Adam J.; Brédas, Jean-Luc; Marder, Seth R.; Barlow, Stephen
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1350 - 1357
• a: 8.772 ± 0.004 Å
• b: 10.597 ± 0.005 Å
• c: 16.285 ± 0.008 Å
• α: 94.158 ± 0.008°
• β: 95.374 ± 0.007°
• γ: 99.974 ± 0.007°
• Cell volume: 1478.3 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1666
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No